N-[1-[5-(4-imidazol-1-ylphenyl)-1-methylimidazol-2-yl]-2-pyridin-2-ylethyl]-N-[5-(trifluoromethyl)-1-benzofuran-2-yl]formamide

C30H23F3N6O2 — CID 57259208

About N-[1-[5-(4-imidazol-1-ylphenyl)-1-methylimidazol-2-yl]-2-pyridin-2-ylethyl]-N-[5-(trifluoromethyl)-1-benzofuran-2-yl]formamide

N-[1-[5-(4-imidazol-1-ylphenyl)-1-methylimidazol-2-yl]-2-pyridin-2-ylethyl]-N-[5-(trifluoromethyl)-1-benzofuran-2-yl]formamide (PubChem CID 57259208) has the molecular formula C30H23F3N6O2 and a molecular weight of 556.55 g/mol. Its IUPAC name is N-[1-[5-(4-imidazol-1-ylphenyl)-1-methylimidazol-2-yl]-2-pyridin-2-ylethyl]-N-[5-(trifluoromethyl)-1-benzofuran-2-yl]formamide.

Molecular Properties

• Compound Name: N-[1-[5-(4-imidazol-1-ylphenyl)-1-methylimidazol-2-yl]-2-pyridin-2-ylethyl]-N-[5-(trifluoromethyl)-1-benzofuran-2-yl]formamide
• PubChem CID: 57259208
• Molecular Formula: C30H23F3N6O2
• Molecular Weight: 556.55 g/mol
• Exact Mass: 556.18
• IUPAC Name: N-[1-[5-(4-imidazol-1-ylphenyl)-1-methylimidazol-2-yl]-2-pyridin-2-ylethyl]-N-[5-(trifluoromethyl)-1-benzofuran-2-yl]formamide
• SMILES: Cn1c(-c2ccc(-n3ccnc3)cc2)cnc1C(Cc1ccccn1)N(C=O)c1cc2cc(C(F)(F)F)ccc2o1
• InChI: InChI=1S/C30H23F3N6O2/c1-37-26(20-5-8-24(9-6-20)38-13-12-34-18-38)17-36-29(37)25(16-23-4-2-3-11-35-23)39(19-40)28-15-21-14-22(30(31,32)33)7-10-27(21)41-28/h2-15,17-19,25H,16H2,1H3
• InChIKey: BJRWLXFJFUPTOP-UHFFFAOYSA-N
• XLogP: 6.38
• TPSA: 81.98 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.55
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-[5-(4-imidazol-1-ylphenyl)-1-methylimidazol-2-yl]-2-pyridin-2-ylethyl]-N-[5-(trifluoromethyl)-1-benzofuran-2-yl]formamide?

The IUPAC name of N-[1-[5-(4-imidazol-1-ylphenyl)-1-methylimidazol-2-yl]-2-pyridin-2-ylethyl]-N-[5-(trifluoromethyl)-1-benzofuran-2-yl]formamide (CID 57259208) is N-[1-[5-(4-imidazol-1-ylphenyl)-1-methylimidazol-2-yl]-2-pyridin-2-ylethyl]-N-[5-(trifluoromethyl)-1-benzofuran-2-yl]formamide.

What is the SMILES notation for N-[1-[5-(4-imidazol-1-ylphenyl)-1-methylimidazol-2-yl]-2-pyridin-2-ylethyl]-N-[5-(trifluoromethyl)-1-benzofuran-2-yl]formamide?

The canonical SMILES for N-[1-[5-(4-imidazol-1-ylphenyl)-1-methylimidazol-2-yl]-2-pyridin-2-ylethyl]-N-[5-(trifluoromethyl)-1-benzofuran-2-yl]formamide is Cn1c(-c2ccc(-n3ccnc3)cc2)cnc1C(Cc1ccccn1)N(C=O)c1cc2cc(C(F)(F)F)ccc2o1.

What is the InChIKey of N-[1-[5-(4-imidazol-1-ylphenyl)-1-methylimidazol-2-yl]-2-pyridin-2-ylethyl]-N-[5-(trifluoromethyl)-1-benzofuran-2-yl]formamide?

The InChIKey is BJRWLXFJFUPTOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23F3N6O2/c1-37-26(20-5-8-24(9-6-20)38-13-12-34-18-38)17-36-29(37)25(16-23-4-2-3-11-35-23)39(19-40)28-15-21-14-22(30(31,32)33)7-10-27(21)41-28/h2-15,17-19,25H,16H2,1H3.

What are the key properties of N-[1-[5-(4-imidazol-1-ylphenyl)-1-methylimidazol-2-yl]-2-pyridin-2-ylethyl]-N-[5-(trifluoromethyl)-1-benzofuran-2-yl]formamide?

N-[1-[5-(4-imidazol-1-ylphenyl)-1-methylimidazol-2-yl]-2-pyridin-2-ylethyl]-N-[5-(trifluoromethyl)-1-benzofuran-2-yl]formamide has a molecular weight of 556.55 g/mol, XLogP of 6.38, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[5-(4-imidazol-1-ylphenyl)-1-methylimidazol-2-yl]-2-pyridin-2-ylethyl]-N-[5-(trifluoromethyl)-1-benzofuran-2-yl]formamide is sourced from PubChem (CID 57259208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).